6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile

C19H22N4O3S — CID 168586124

IUPAC6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(N3CCN(C)CC3)cc2S(C)(=O)=O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H22N4O3S/c1-13-10-16(17(12-20)19(24)21-13)15-5-4-14(11-18(15)27(3,25)26)23-8-6-22(2)7-9-23/h4-5,10-11H,6-9H2,1-3H3,(H,21,24)
InChIKeyNRAITXIWOJZBGI-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.38
Rot. Bonds3

About 6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile

6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168586124) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168586124
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(N3CCN(C)CC3)cc2S(C)(=O)=O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H22N4O3S/c1-13-10-16(17(12-20)19(24)21-13)15-5-4-14(11-18(15)27(3,25)26)23-8-6-22(2)7-9-23/h4-5,10-11H,6-9H2,1-3H3,(H,21,24)
InChIKeyNRAITXIWOJZBGI-UHFFFAOYSA-N
XLogP1.38
TPSA97.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile (CID 168586124) is 6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccc(N3CCN(C)CC3)cc2S(C)(=O)=O)c(C#N)c(=O)[nH]1.
What is the InChIKey of 6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is NRAITXIWOJZBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-13-10-16(17(12-20)19(24)21-13)15-5-4-14(11-18(15)27(3,25)26)23-8-6-22(2)7-9-23/h4-5,10-11H,6-9H2,1-3H3,(H,21,24).
What are the key properties of 6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile?
6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 386.48 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168586124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).